CID 5463238

2-hepten-4-one

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCCC(=O)/C=C/C

InChI

InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

InChIKey

TXVAOITYBBWKMG-HWKANZROSA-N

Compound name

(E)-hept-2-en-4-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 488
Patents: 112.08881 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	113.096086	123.5
[M+Na]+	135.078028	130.8
[M-H]-	111.081534	123.9
[M+NH4]+	130.122633	146.5
[M+K]+	151.051968	130.2
[M+H-H2O]+	95.086070	119.3
[M+HCOO]-	157.087011	146.7
[M+CH3COO]-	171.102661	170.6
[M+Na-2H]-	133.063476	129.0
[M]+	112.08826142	124.5
[M]-	112.08935858	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe